Materials Data on V4O9 by Materials Project

doi:10.17188/1287071

Title: Materials Data on V4O9 by Materials Project

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Abstract

V4O9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-715664

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; V4O9; O-V

OSTI Identifier:: 1287071

DOI:: https://doi.org/10.17188/1287071

Citation Formats


                    The Materials Project. Materials Data on V4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287071.

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                    The Materials Project. Materials Data on V4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287071

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                    The Materials Project. 2020.  
"Materials Data on V4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287071.  https://www.osti.gov/servlets/purl/1287071. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1287071,

  title        = {Materials Data on V4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V4O9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms.},

  doi          = {10.17188/1287071},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287071

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